[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[(2R)-oxan-2-yl]methanone

C21H29FN2O2 — CID 92568923

IUPAC[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[(2R)-oxan-2-yl]methanone
SMILESO=C([C@H]1CCCCO1)N1C[C@@H](c2cccc(F)c2)[C@@H]2NCCCCC[C@H]21
InChIInChI=1S/C21H29FN2O2/c22-16-8-6-7-15(13-16)17-14-24(21(25)19-10-3-5-12-26-19)18-9-2-1-4-11-23-20(17)18/h6-8,13,17-20,23H,1-5,9-12,14H2/t17-,18+,19+,20-/m0/s1
InChIKeySGJDFGADRAWTRA-NMLBUPMWSA-N
MW360.47 g/mol
LogP3.22
Rot. Bonds2

About [(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[(2R)-oxan-2-yl]methanone

[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[(2R)-oxan-2-yl]methanone (PubChem CID 92568923) has the molecular formula C21H29FN2O2 and a molecular weight of 360.47 g/mol. Its IUPAC name is [(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[(2R)-oxan-2-yl]methanone.

Molecular Properties

Compound Name[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[(2R)-oxan-2-yl]methanone
PubChem CID92568923
Molecular FormulaC21H29FN2O2
Molecular Weight360.47 g/mol
Exact Mass360.22
IUPAC Name[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[(2R)-oxan-2-yl]methanone
SMILESO=C([C@H]1CCCCO1)N1C[C@@H](c2cccc(F)c2)[C@@H]2NCCCCC[C@H]21
InChIInChI=1S/C21H29FN2O2/c22-16-8-6-7-15(13-16)17-14-24(21(25)19-10-3-5-12-26-19)18-9-2-1-4-11-23-20(17)18/h6-8,13,17-20,23H,1-5,9-12,14H2/t17-,18+,19+,20-/m0/s1
InChIKeySGJDFGADRAWTRA-NMLBUPMWSA-N
XLogP3.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[(2R)-oxan-2-yl]methanone?
The IUPAC name of [(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[(2R)-oxan-2-yl]methanone (CID 92568923) is [(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[(2R)-oxan-2-yl]methanone.
What is the SMILES notation for [(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[(2R)-oxan-2-yl]methanone?
The canonical SMILES for [(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[(2R)-oxan-2-yl]methanone is O=C([C@H]1CCCCO1)N1C[C@@H](c2cccc(F)c2)[C@@H]2NCCCCC[C@H]21.
What is the InChIKey of [(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[(2R)-oxan-2-yl]methanone?
The InChIKey is SGJDFGADRAWTRA-NMLBUPMWSA-N. The full InChI is InChI=1S/C21H29FN2O2/c22-16-8-6-7-15(13-16)17-14-24(21(25)19-10-3-5-12-26-19)18-9-2-1-4-11-23-20(17)18/h6-8,13,17-20,23H,1-5,9-12,14H2/t17-,18+,19+,20-/m0/s1.
What are the key properties of [(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[(2R)-oxan-2-yl]methanone?
[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[(2R)-oxan-2-yl]methanone has a molecular weight of 360.47 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[(2R)-oxan-2-yl]methanone is sourced from PubChem (CID 92568923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).